Information card for entry 7003962

Structure parameters

• Formula: C16 H18 Cl N2 O2 P
• Calculated formula: C16 H18 Cl N2 O2 P
• SMILES: ClP1N(CCN1c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: N-Heterocyclic phosphenium cations: syntheses and cycloaddition reactions
• Authors of publication: Caputo, Christine A.; Price, Jacquelyn T.; Jennings, Michael C.; McDonald, Robert; Jones, Nathan D.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3461 - 3469
• a: 8.9575 ± 0.0006 Å
• b: 6.3256 ± 0.0004 Å
• c: 28.149 ± 0.002 Å
• α: 90°
• β: 97.7496 ± 0.001°
• γ: 90°
• Cell volume: 1580.4 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No